VinaR - Repository of the Vinča Nuclear Institute
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrilic)
    • Serbian (Latin)
  • Login
View Item 
  •   Vinar
  • Vinča
  • Radovi istraživača
  • View Item
  •   Vinar
  • Vinča
  • Radovi istraživača
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

A new theoretical model for hexagonal ice, Ih(d), from first principles investigations

No Thumbnail
Authors
Jovanović, Dušica
Zagorac, Dejan
Schön, Johann Christian
Milovanović, Branislav
Zagorac, Jelena B.
Article (Published version)
,
© 2020 Walter de Gruyter GmbH, Berlin/Boston 2020
Metadata
Show full item record
Abstract
Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
Keywords:
ab initio / DFT / hexagonal ice / ice Ih
Source:
Zeitschrift für Naturforschung B, 2020, 75, 1-2, 125-128
Projects:
  • Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-45012)

DOI: 10.1515/znb-2019-0164

ISSN: 0932-0776

WoS: 000513013100016

Scopus: 2-s2.0-85076304958
[ Google Scholar ]
URI
http://vinar.vin.bg.ac.rs/handle/123456789/8674
Collections
  • Radovi istraživača
Institution
Vinča

DSpace software copyright © 2002-2015  DuraSpace
About VinaR - Repository of the Vinča Institute of Nuclear Sciences | Send Feedback

OpenAIRERCUB
 

 

All of DSpaceInstitutionsAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About VinaR - Repository of the Vinča Institute of Nuclear Sciences | Send Feedback

OpenAIRERCUB